1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione

C23H21N3O3 — CID 5280265

IUPAC1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C23H21N3O3/c1-16-15-25(22(28)18-8-3-2-4-9-18)13-14-26(16)23(29)21(27)20-12-11-17-7-5-6-10-19(17)24-20/h2-12,16H,13-15H2,1H3/t16-/m0/s1
InChIKeyKJOPIOBFTIRSBW-INIZCTEOSA-N
MW387.44 g/mol
LogP2.79
Rot. Bonds3

About 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione

1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione (PubChem CID 5280265) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione
PubChem CID5280265
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione
SMILESC[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2ccccc2n1
InChIInChI=1S/C23H21N3O3/c1-16-15-25(22(28)18-8-3-2-4-9-18)13-14-26(16)23(29)21(27)20-12-11-17-7-5-6-10-19(17)24-20/h2-12,16H,13-15H2,1H3/t16-/m0/s1
InChIKeyKJOPIOBFTIRSBW-INIZCTEOSA-N
XLogP2.79
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione?
The IUPAC name of 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione (CID 5280265) is 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione.
What is the SMILES notation for 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione?
The canonical SMILES for 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione is C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc2ccccc2n1.
What is the InChIKey of 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione?
The InChIKey is KJOPIOBFTIRSBW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-16-15-25(22(28)18-8-3-2-4-9-18)13-14-26(16)23(29)21(27)20-12-11-17-7-5-6-10-19(17)24-20/h2-12,16H,13-15H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione?
1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione has a molecular weight of 387.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]-2-quinolin-2-ylethane-1,2-dione is sourced from PubChem (CID 5280265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).